bis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate

C42H40N2O4 — CID 57147249

IUPACbis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate
SMILESNC(CCCc1cccc2ccccc12)(OC(=O)C(=O)OC(N)(CCCc1cccc2ccccc12)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H40N2O4/c43-41(35-23-3-1-4-24-35,29-13-21-33-19-11-17-31-15-7-9-27-37(31)33)47-39(45)40(46)48-42(44,36-25-5-2-6-26-36)30-14-22-34-20-12-18-32-16-8-10-28-38(32)34/h1-12,15-20,23-28H,13-14,21-22,29-30,43-44H2
InChIKeyGXOCWAQOKAFZSO-UHFFFAOYSA-N
MW636.79 g/mol
LogP8.05
Rot. Bonds12

About bis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate

bis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate (PubChem CID 57147249) has the molecular formula C42H40N2O4 and a molecular weight of 636.79 g/mol. Its IUPAC name is bis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate.

Molecular Properties

Compound Namebis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate
PubChem CID57147249
Molecular FormulaC42H40N2O4
Molecular Weight636.79 g/mol
Exact Mass636.30
IUPAC Namebis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate
SMILESNC(CCCc1cccc2ccccc12)(OC(=O)C(=O)OC(N)(CCCc1cccc2ccccc12)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H40N2O4/c43-41(35-23-3-1-4-24-35,29-13-21-33-19-11-17-31-15-7-9-27-37(31)33)47-39(45)40(46)48-42(44,36-25-5-2-6-26-36)30-14-22-34-20-12-18-32-16-8-10-28-38(32)34/h1-12,15-20,23-28H,13-14,21-22,29-30,43-44H2
InChIKeyGXOCWAQOKAFZSO-UHFFFAOYSA-N
XLogP8.05
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate?
The IUPAC name of bis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate (CID 57147249) is bis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate.
What is the SMILES notation for bis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate?
The canonical SMILES for bis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate is NC(CCCc1cccc2ccccc12)(OC(=O)C(=O)OC(N)(CCCc1cccc2ccccc12)c1ccccc1)c1ccccc1.
What is the InChIKey of bis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate?
The InChIKey is GXOCWAQOKAFZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O4/c43-41(35-23-3-1-4-24-35,29-13-21-33-19-11-17-31-15-7-9-27-37(31)33)47-39(45)40(46)48-42(44,36-25-5-2-6-26-36)30-14-22-34-20-12-18-32-16-8-10-28-38(32)34/h1-12,15-20,23-28H,13-14,21-22,29-30,43-44H2.
What are the key properties of bis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate?
bis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate has a molecular weight of 636.79 g/mol, XLogP of 8.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-amino-4-naphthalen-1-yl-1-phenylbutyl) oxalate is sourced from PubChem (CID 57147249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).